MMsINC Database Search


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MMsINC code: MMs01970595

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₃

SMILES:

Clc1cc2N(CC(=O)NC3CCCCC3)C(Oc2cc1)=O

InChI:

InChI=1/C15H17ClN2O3/c16-10-6-7-13-12(8-10)18(15(20)21-13)9-14(19)17-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2893 kcal/mol

Physical Properties
Molecular Weight: 308.765 g/mol	logS: -4.43437	SlogP: 3.1077	Reactive groups: 0

Topological Properties
Globularity: 0.0786925	Sterimol/B1: 2.71675	Sterimol/B2: 4.52553	Sterimol/B3: 4.53001
Sterimol/B4: 6.11898	Sterimol/L: 15.3211

Surface and Volume Properties
Accessible surface: 532.692	Positive charged surface: 320.109	Negative charged surface: 212.583	Volume: 277.875
Hydrophobic surface: 427.549	Hydrophilic surface: 105.143

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.